benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

C58H93N9O14 — CID 15518352

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=O)C2(NC(=O)[C@@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3)C(C)C)CCOCC2)CCOCC1
InChIInChI=1S/C58H93N9O14/c1-36(2)31-40(33-68)59-48(71)43-19-15-25-66(43)52(75)57(21-27-78-28-22-57)64-47(70)41(32-37(3)4)60-51(74)56(10,11)63-49(72)44-20-16-26-67(44)53(76)58(23-29-79-30-24-58)65-50(73)45(38(5)6)62-46(69)42(35-81-55(7,8)9)61-54(77)80-34-39-17-13-12-14-18-39/h12-14,17-18,36-38,40-45,68H,15-16,19-35H2,1-11H3,(H,59,71)(H,60,74)(H,61,77)(H,62,69)(H,63,72)(H,64,70)(H,65,73)/t40-,41-,42-,43-,44-,45-/m0/s1
InChIKeyRPGCXGZCJWADBG-RCWIFLETSA-N
MW1140.43 g/mol
LogP2.50
Rot. Bonds25

About benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (PubChem CID 15518352) has the molecular formula C58H93N9O14 and a molecular weight of 1140.43 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
PubChem CID15518352
Molecular FormulaC58H93N9O14
Molecular Weight1140.43 g/mol
Exact Mass1139.68
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=O)C2(NC(=O)[C@@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3)C(C)C)CCOCC2)CCOCC1
InChIInChI=1S/C58H93N9O14/c1-36(2)31-40(33-68)59-48(71)43-19-15-25-66(43)52(75)57(21-27-78-28-22-57)64-47(70)41(32-37(3)4)60-51(74)56(10,11)63-49(72)44-20-16-26-67(44)53(76)58(23-29-79-30-24-58)65-50(73)45(38(5)6)62-46(69)42(35-81-55(7,8)9)61-54(77)80-34-39-17-13-12-14-18-39/h12-14,17-18,36-38,40-45,68H,15-16,19-35H2,1-11H3,(H,59,71)(H,60,74)(H,61,77)(H,62,69)(H,63,72)(H,64,70)(H,65,73)/t40-,41-,42-,43-,44-,45-/m0/s1
InChIKeyRPGCXGZCJWADBG-RCWIFLETSA-N
XLogP2.50
TPSA301.47 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.43
LogP ≤ 52.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[1-[(2S)-2-[[1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 12990516
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175757549
(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
CID 11040560
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
CID 102184956
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]pentanoate
CID 102239456
benzyl (2S)-3-methyl-2-[[(2R)-4-methyl-2-[[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoacetyl]amino]pentanoyl]amino]butanoate
CID 10794253
benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
CID 175914456
benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 18603157
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 20834250

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (CID 15518352) is benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is CC(C)C[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=O)C2(NC(=O)[C@@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3)C(C)C)CCOCC2)CCOCC1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The InChIKey is RPGCXGZCJWADBG-RCWIFLETSA-N. The full InChI is InChI=1S/C58H93N9O14/c1-36(2)31-40(33-68)59-48(71)43-19-15-25-66(43)52(75)57(21-27-78-28-22-57)64-47(70)41(32-37(3)4)60-51(74)56(10,11)63-49(72)44-20-16-26-67(44)53(76)58(23-29-79-30-24-58)65-50(73)45(38(5)6)62-46(69)42(35-81-55(7,8)9)61-54(77)80-34-39-17-13-12-14-18-39/h12-14,17-18,36-38,40-45,68H,15-16,19-35H2,1-11H3,(H,59,71)(H,60,74)(H,61,77)(H,62,69)(H,63,72)(H,64,70)(H,65,73)/t40-,41-,42-,43-,44-,45-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate has a molecular weight of 1140.43 g/mol, XLogP of 2.50, 25 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-[[1-[[(2S)-1-[[4-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]oxan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 15518352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).